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AB-CHMINACA Metabolite M2 Methyl Ester

CAT: 0572-TRC-A106000-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A106000-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1971007-96-1
Synonyms
AB-CHMINACA Metabolite M2 Methyl Ester; L-Valine, N-[[1-(cyclohexylmethyl)-1H-indazol-3-yl]carbonyl]-, methyl ester; MA-CHMINACA; AMB-CHMINACA; AMB N-methylcyclohexyl analog; MAB-AB-CHMINACA; MMB-CHMINACA; N-[[1-(Cyclohexylmethyl)-1H-indazol-3-yl]carbonyl]-L-valine methyl ester
Hazard Statement
No Data Available
Smiles
COC(=O)[C@@H](NC(=O)c1nn(CC2CCCCC2)c3ccccc13)C(C)C
Molecular Formula
C21 H29 N3 O3
Molecular Weight
371.473
InChI
InChI=1S/C21H29N3O3/c1-14(2)18(21(26)27-3)22-20(25)19-16-11-7-8-12-17(16)24(23-19)13-15-9-5-4-6-10-15/h7-8,11-12,14-15,18H,4-6,9-10,13H2,1-3H3,(H,22,25)/t18-/m0/s1
Additionnal Information
IUPAC name: methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate
Shipping Conditions
Room Temperature

Chemical Information

Ma-chminaca
CAS Number1971007-96-1
PubChem CID119026010
IUPAC Namemethyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate
Molecular FormulaC21H29N3O3
Molecular Weight371.5
XLogP4.8
Topological Polar Surface Area73.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity519
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3
InChI
InChI=1S/C21H29N3O3/c1-14(2)18(21(26)27-3)22-20(25)19-16-11-7-8-12-17(16)24(23-19)13-15-9-5-4-6-10-15/h7-8,11-12,14-15,18H,4-6,9-10,13H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKey
CRGGXDSTBHQLKJ-SFHVURJKSA-N
Chemical Structure
2D Structure
2D structure of Ma-chminaca
CAS: 1971007-96-1
CID: 119026010
Formula: C21H29N3O3
MW: 371.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight371.5
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass371.22089180
Monoisotopic Mass371.22089180
Topological Polar Surface Area73.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity519
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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AR-C02681-017-keto methyl ester of glicocholate metabolite
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